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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
diazirine CH2NN HNCNH2+ diiminomethane, protonated

Bonding changes

Bond type H-C lost 2
Bond type C-N lost 2
Bond type N=N lost 1
Bond type C=N gained 2
Bond type H-N gained 3
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 943
G3 956
G3B3 953
G4 947
CBS-Q 950

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1052 1190 1190 1150 999 1024 1019 1008 1028 1030 1030 1014 1028 1010 1026
density functional LSDA 987 1112 1112 1071 954 975 964 970 988 986   970 985 964  
SVWN   1112     954   964                
BLYP 967 1094 1094 1062 965 985 973 980 997 999   981 996    
B1B95 970 1106 1106 1070 949 942 963 962 980 983   964 980 960 987
B3LYP 984 1120 1120 1085 972 994 984 987 1005 1007 1004 988 1005 983 1002
B3LYPultrafine         972                   1002
B3PW91 979 1120 1120 1084 967 989 981 981 999 1000   982 1000    
mPW1PW91 981 1123 1123 1086 966 989 981 979 999 999   981 999    
M06-2X     -1187   952                    
PBEPBE 964 1089 1089 1058 952 974 963 966 984 984   968 983    
PBEPBEultrafine         952                    
PBE1PBE         960                    
HSEh1PBE   1207     1052   1066           1084    
TPSSh         949   963     979     980    
wB97X-D     1130   969   982   1001   1001 991 1001   998
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 990 1103 1103 1068 952 978 966 956 980 986 980 968 979   974
MP2=FULL 991 1103 1103 1068 956 981 969 958 983 995   970 988   983
MP3         958   901                
MP3=FULL         962   978                
MP4   1105     949       974            
B2PLYP         965               996    
Configuration interaction CID   1140 1140 1102 970     977              
CISD   1141 1141 1103 971     977              
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1123 1123 1086 959 984 974 962       973      
QCISD(T)         949                    
Coupled Cluster CCD   1121 1121 1085 958 981 972 961       970      
CCSD(T)         997             964 976 955 971
CCSD(T)=FULL                             980
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1119 981 1117 992 1142 1142
density functional B3LYP 1053 956 1051 965 1076 1075
Moller Plesset perturbation MP2 1026 928 1022 930 1055 1053
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.